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ASINEX-ZINC02537938

 MMsINC code: MMs00274500
Type: Tautomer
Formula: C6H11N3
SMILES:   n1n(ccc1)CC(N)C
InChI:   InChI=1/C6H11N3/c1-6(7)5-9-4-2-3-8-9/h2-4,6H,5,7H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.2665  SlogP: 0.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715324  Sterimol/B1: 2.70268  Sterimol/B2: 3.20547  Sterimol/B3: 3.26044
  Sterimol/B4: 3.92547  Sterimol/L: 10.5119 
 
 Surface and Volume Properties
  Accessible surface: 320.187  Positive charged surface: 239.115  Negative charged surface: 81.0723  Volume: 134.75
  Hydrophobic surface: 226.261  Hydrophilic surface: 93.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00274499
ASINEX-ZINC02537938